ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate

C20H18Cl2N4O3S — CID 11102665

IUPACethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)16-17(23)26(20(28)24-13-8-9-14(21)15(22)10-13)25-18(16)30-11-12-6-4-3-5-7-12/h3-10H,2,11,23H2,1H3,(H,24,28)
InChIKeyXVUJWUFNGWMJQJ-UHFFFAOYSA-N
MW465.36 g/mol
LogP5.32
Rot. Bonds6

About ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate

ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 11102665) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
PubChem CID11102665
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC Nameethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)16-17(23)26(20(28)24-13-8-9-14(21)15(22)10-13)25-18(16)30-11-12-6-4-3-5-7-12/h3-10H,2,11,23H2,1H3,(H,24,28)
InChIKeyXVUJWUFNGWMJQJ-UHFFFAOYSA-N
XLogP5.32
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
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5-Amino-3-benzylsulfanyl-1-(4-chloro-phenyl)-1H-pyrazole-4-carboxylic acid methyl ester
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ethyl 3-benzylsulfanyl-5-[[N'-[(2-chlorophenyl)methyl]-N-phenylcarbamimidoyl]amino]-1-phenylpyrazole-4-carboxylate
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Ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate
CID 15781051
Ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
CID 15781052
Ethyl 5-amino-3-benzylsulfanyl-1-[(2,5-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
CID 15781053
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate (CID 11102665) is ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccc(Cl)c(Cl)c2)c1N.
What is the InChIKey of ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is XVUJWUFNGWMJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)16-17(23)26(20(28)24-13-8-9-14(21)15(22)10-13)25-18(16)30-11-12-6-4-3-5-7-12/h3-10H,2,11,23H2,1H3,(H,24,28).
What are the key properties of ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 465.36 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11102665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).